PUBCHEM-ZINC05913723

MMsINC code: MMs03442138

• Type: Neutral
• Formula: C₈H₁₇N₃O
• SMILES: O=C(N(C)C)N1CCN(CC1)C
• InChI: InChI=1/C8H17N3O/c1-9(2)8(12)11-6-4-10(3)5-7-11/h4-7H2,1-3H3

Potential Energy
Epot(MMFF94)=54.9724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 171.244 g/mol
• logS: 0.56092
• SlogP: -0.0846
• Reactive groups: 0

Topological Properties

• Globularity: 0.10588
• Sterimol/B1: 2.76597
• Sterimol/B2: 3.15095
• Sterimol/B3: 3.70812
• Sterimol/B4: 4.38805
• Sterimol/L: 11.8799

Surface and Volume Properties

• Accessible surface: 383.061
• Positive charged surface: 356.493
• Negative charged surface: 26.5674
• Volume: 180
• Hydrophobic surface: 347.29
• Hydrophilic surface: 35.771

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1